Python check_interpolation 예제들

예제 #1

파일: test_libxc.py 프로젝트: susilehtola/horton

def test_cubic_interpolation_x_tpss_cs():
    fn_fchk = context.get_fn('test/water_hfs_321g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates, mol.numbers, mol.pseudo_numbers, random_rotate=False)
    olp = mol.obasis.compute_overlap()
    kin = mol.obasis.compute_kinetic()
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers)
    terms = [
        RGridGroup(mol.obasis, grid, [RLibXCMGGA('x_tpss')]),
    ]
    ham = REffHam(terms)
    check_interpolation(ham, olp, kin, na, [mol.orb_alpha])

예제 #2

def test_cubic_interpolation_x_tpss_os():
    # mixing of LDA and GGA
    fn_fchk = context.get_fn('test/h3_hfs_321g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates, mol.numbers, mol.pseudo_numbers, random_rotate=False)
    olp = mol.obasis.compute_overlap(mol.lf)
    kin = mol.obasis.compute_kinetic(mol.lf)
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, mol.lf)
    terms = [
        UGridGroup(mol.obasis, grid, [ULibXCMGGA('x_tpss')]),
    ]
    ham = UEffHam(terms)
    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha, mol.exp_beta])

예제 #3

파일: test_libxc.py 프로젝트: susilehtola/horton

def test_cubic_interpolation_c_pbe_os():
    fn_fchk = context.get_fn('test/h3_pbe_321g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates, mol.numbers, mol.pseudo_numbers, random_rotate=False)
    olp = mol.obasis.compute_overlap()
    kin = mol.obasis.compute_kinetic()
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers)
    terms = [
        UGridGroup(mol.obasis, grid, [
            ULibXCGGA('c_pbe'),
        ]),
    ]
    ham = UEffHam(terms)
    check_interpolation(ham, olp, kin, na, [mol.orb_alpha, mol.orb_beta])

예제 #4

파일: test_libxc.py 프로젝트: FarnazH/hortonqa

def test_cubic_interpolation_hfs_cs():
    fn_fchk = context.get_fn('test/co_pbe_sto3g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates, mol.numbers, mol.pseudo_numbers, random_rotate=False)
    olp = mol.obasis.compute_overlap(mol.lf)
    kin = mol.obasis.compute_kinetic(mol.lf)
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, mol.lf)
    er = mol.obasis.compute_electron_repulsion(mol.lf)
    terms = [
        RGridGroup(mol.obasis, grid, [
            RLibXCLDA('x'),
        ]),
    ]
    ham = REffHam(terms)
    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha])

예제 #5

파일: test_libxc.py 프로젝트: FarnazH/hortonqa

def test_cubic_interpolation_o3lyp_os():
    fn_fchk = context.get_fn('test/h3_hfs_321g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates, mol.numbers, mol.pseudo_numbers, random_rotate=False)
    olp = mol.obasis.compute_overlap(mol.lf)
    kin = mol.obasis.compute_kinetic(mol.lf)
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, mol.lf)
    er = mol.obasis.compute_electron_repulsion(mol.lf)
    libxc_term = ULibXCHybridGGA('xc_o3lyp')
    terms = [
        UGridGroup(mol.obasis, grid, [libxc_term]),
        UExchangeTerm(er, 'x_hf', libxc_term.get_exx_fraction()),
    ]
    ham = UEffHam(terms)
    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha, mol.exp_beta])

예제 #6

파일: test_libxc.py 프로젝트: susilehtola/horton

def test_cubic_interpolation_o3lyp_os():
    fn_fchk = context.get_fn('test/h3_hfs_321g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates, mol.numbers, mol.pseudo_numbers, random_rotate=False)
    olp = mol.obasis.compute_overlap()
    kin = mol.obasis.compute_kinetic()
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers)
    er = mol.obasis.compute_electron_repulsion()
    libxc_term = ULibXCHybridGGA('xc_o3lyp')
    terms = [
        UGridGroup(mol.obasis, grid, [libxc_term]),
        UExchangeTerm(er, 'x_hf', libxc_term.get_exx_fraction()),
    ]
    ham = UEffHam(terms)
    check_interpolation(ham, olp, kin, na, [mol.orb_alpha, mol.orb_beta])

예제 #7

파일: test_libxc.py 프로젝트: FarnazH/hortonqa

def test_cubic_interpolation_x_pbe_c_vwn_cs():
    # mixing of GGA and LDA
    fn_fchk = context.get_fn('test/water_hfs_321g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates, mol.numbers, mol.pseudo_numbers, random_rotate=False)
    olp = mol.obasis.compute_overlap(mol.lf)
    kin = mol.obasis.compute_kinetic(mol.lf)
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, mol.lf)
    terms = [
        RGridGroup(mol.obasis, grid, [
            RLibXCGGA('x_pbe'),
            RLibXCLDA('c_vwn'),
        ]),
    ]
    ham = REffHam(terms)
    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha])

예제 #8

파일: test_hamiltonian.py 프로젝트: FarnazH/hortonqa

def test_cubic_interpolation_hfs_cs():
    fn_fchk = context.get_fn('test/water_hfs_321g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates, mol.numbers, mol.pseudo_numbers, random_rotate=False)
    olp = mol.obasis.compute_overlap(mol.lf)
    kin = mol.obasis.compute_kinetic(mol.lf)
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates, mol.pseudo_numbers, mol.lf)
    er = mol.obasis.compute_electron_repulsion(mol.lf)
    terms = [
        RTwoIndexTerm(kin, 'kin'),
        RDirectTerm(er, 'hartree'),
        RGridGroup(mol.obasis, grid, [
            RDiracExchange(),
        ]),
        RTwoIndexTerm(na, 'ne'),
    ]
    ham = REffHam(terms)

    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha])

예제 #9

def test_cubic_interpolation_hfs_cs():
    fn_fchk = context.get_fn('test/co_pbe_sto3g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates,
                        mol.numbers,
                        mol.pseudo_numbers,
                        random_rotate=False)
    olp = mol.obasis.compute_overlap(mol.lf)
    kin = mol.obasis.compute_kinetic(mol.lf)
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates,
                                               mol.pseudo_numbers, mol.lf)
    er = mol.obasis.compute_electron_repulsion(mol.lf)
    terms = [
        RGridGroup(mol.obasis, grid, [
            RLibXCLDA('x'),
        ]),
    ]
    ham = REffHam(terms)
    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha])

예제 #10

def test_cubic_interpolation_x_pbe_c_vwn_cs():
    # mixing of GGA and LDA
    fn_fchk = context.get_fn('test/water_hfs_321g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates,
                        mol.numbers,
                        mol.pseudo_numbers,
                        random_rotate=False)
    olp = mol.obasis.compute_overlap(mol.lf)
    kin = mol.obasis.compute_kinetic(mol.lf)
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates,
                                               mol.pseudo_numbers, mol.lf)
    terms = [
        RGridGroup(mol.obasis, grid, [
            RLibXCGGA('x_pbe'),
            RLibXCLDA('c_vwn'),
        ]),
    ]
    ham = REffHam(terms)
    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha])

예제 #11

def test_cubic_interpolation_hfs_cs():
    fn_fchk = context.get_fn('test/water_hfs_321g.fchk')
    mol = IOData.from_file(fn_fchk)

    grid = BeckeMolGrid(mol.coordinates,
                        mol.numbers,
                        mol.pseudo_numbers,
                        random_rotate=False)
    olp = mol.obasis.compute_overlap(mol.lf)
    kin = mol.obasis.compute_kinetic(mol.lf)
    na = mol.obasis.compute_nuclear_attraction(mol.coordinates,
                                               mol.pseudo_numbers, mol.lf)
    er = mol.obasis.compute_electron_repulsion(mol.lf)
    terms = [
        RTwoIndexTerm(kin, 'kin'),
        RDirectTerm(er, 'hartree'),
        RGridGroup(mol.obasis, grid, [
            RDiracExchange(),
        ]),
        RTwoIndexTerm(na, 'ne'),
    ]
    ham = REffHam(terms)

    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha])

예제 #12

파일: test_libxc.py 프로젝트: susilehtola/horton

def test_cubic_interpolation_x_pbe_cs():
    mol, olp, kin, na, ham = setup_gga_cs('x_pbe')
    check_interpolation(ham, olp, kin, na, [mol.orb_alpha])

예제 #13

파일: test_libxc.py 프로젝트: susilehtola/horton

def test_cubic_interpolation_hfs_os():
    mol, olp, kin, na, ham = setup_hfs_os()
    check_interpolation(ham, olp, kin, na, [mol.orb_alpha, mol.orb_beta])

예제 #14

파일: test_libxc.py 프로젝트: susilehtola/horton

def test_cubic_interpolation_o3lyp_cs():
    mol, olp, kin, na, ham = setup_o3lyp_cs()
    check_interpolation(ham, olp, kin, na, [mol.orb_alpha])

예제 #15

def test_cubic_interpolation_c_pbe_cs():
    mol, olp, kin, na, ham = setup_gga_cs('c_pbe')
    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha])

예제 #16

def test_cubic_interpolation_hfs_cs():
    mol, olp, kin, na, ham = setup_hfs_cs()
    check_interpolation(ham, mol.lf, olp, kin, na, [mol.exp_alpha])